esprocarb_CONF14_gas

Title:	esprocarb_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368119
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H23NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
esprocarb_CONF14_gas
S	-0.491420	1.978310	0.050770
O	0.347474	0.118954	1.713285
N	1.743360	0.531028	-0.033485
C	2.675625	-0.521664	0.382335
C	2.578881	-1.756963	-0.534804
C	4.093282	0.027189	0.505184
C	3.427340	-2.902895	0.013472
C	1.134884	-2.218050	-0.711519
C	2.001756	1.241175	-1.275196
C	0.620617	0.718635	0.698867
C	2.589932	2.635138	-1.098925
C	-1.979818	1.567092	1.010536
C	-2.719311	0.392333	0.444738
C	-2.638469	-0.861198	1.041048
C	-3.489743	0.540293	-0.705842
C	-3.314320	-1.944084	0.495771
C	-4.165237	-0.538831	-1.250320
C	-4.078146	-1.787559	-0.649931
H	2.351122	-0.829539	1.376639
H	2.979384	-1.494152	-1.522481
H	4.531340	0.274647	-0.464139
H	4.105592	0.923760	1.124173
H	4.748290	-0.701482	0.979471
H	3.308803	-3.795185	-0.601783
H	4.491128	-2.668439	0.035080
H	3.120936	-3.164882	1.028909
H	1.094908	-3.113530	-1.332962
H	0.677567	-2.460501	0.249216
H	0.507874	-1.465495	-1.189259
H	2.685883	0.631179	-1.865765
H	1.081801	1.296470	-1.861776
H	3.557533	2.602350	-0.600332
H	2.731149	3.103337	-2.073540
H	1.932881	3.279659	-0.516414
H	-2.587242	2.472165	0.964504
H	-1.692064	1.412724	2.048681
H	-2.035676	-0.991246	1.929385
H	-3.555802	1.510888	-1.183909
H	-3.242147	-2.913890	0.970647
H	-4.761167	-0.406061	-2.143889
H	-4.605110	-2.632534	-1.073413

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C10	1.800955
S1	C12	1.818125
O2	C10	1.209656
N3	C9	1.453590
N3	C4	1.466351
N3	C10	1.353546
C4	C6	1.525150
C4	H19	1.090289
C4	C5	1.541579
C5	H20	1.097715
C5	C8	1.526092
C5	C7	1.527629
C6	H22	1.089559
C6	H21	1.092116
C6	H23	1.088552
C7	H25	1.089533
C7	H24	1.090308
C7	H26	1.092535
C8	H27	1.090722
C8	H28	1.091299
C8	H29	1.089824
C9	H30	1.090365
C9	C11	1.523206
C9	H31	1.092452
C11	H32	1.089000
C11	H33	1.090425
C11	H34	1.089239
C12	C13	1.499012
C12	H36	1.088291
C12	H35	1.090981
C13	C15	1.392585
C13	C14	1.390489
C14	H37	1.081395
C14	C16	1.388072
C15	H38	1.083959
C15	C17	1.384651
C16	H39	1.082238
C16	C18	1.385844
C17	C18	1.388299
C17	H40	1.082232
C18	H41	1.082133

Total SCF energy

	Value	Units
Total Energy	-1113.72002955	Eh
Nuclear Repulsion	1518.67494839	Eh
Electronic Energy	-2632.39497793	Eh
One Electron Energy	-4537.35583814	Eh
Two Electron Energy	1904.96086021	Eh
Potential Energy	-2223.40508160	Eh
Kinetic Energy	1109.68505205	Eh
Virial Ratio	2.00363615
Dispersion correction	-0.020611223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.40485	-19.79215	0.61270
y	-8.50340	8.49342	-0.00998
z	-5.60289	4.84448	-0.75841
μ [Debye]			2.47834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1113.72002955	Eh
Final Single Point Energy	-1113.74064077
Nuclear Repulsion	1518.67494839	Eh
Dispersion correction	-0.020611223	Eh

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